2.6k citations · 2.6k across the 4 of their papers we have counts for
4 papers
Poisson-Boltzmann based machine learning (PBML) model for electrostatic analysis
Jiahui Chen, Yongjia Xu, Xin Yang +3
Electrostatics is of paramount importance to chemistry, physics, biology, and medicine. The Poisson-Boltzmann (PB) theory is a primary model for electrostatic analysis. However, it…
A Cartesian FMM-accelerated Galerkin boundary integral Poisson-Boltzmann solver
Jiahui Chen, Johannes Tausch, Weihua Geng
The Poisson-Boltzmann model is an effective and popular approach for modeling solvated biomolecules in continuum solvent with dissolved electrolytes. In this paper, we report our r…
MLIMC: Machine learning-based implicit-solvent Monte Carlo
Jiahui Chen, Weihua Geng, Guo-Wei Wei
Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become…
Improvements to the APBS biomolecular solvation software suite
Elizabeth Jurrus, Dave Engel, Keith Star +21
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact i…